4-chloro-2-(2,4-difluorophenyl)-5-[[1-(4-methoxyphenyl)pyrazol-3-yl]methylamino]pyridazin-3-one

C21H16ClF2N5O2 — CID 133309695

IUPAC4-chloro-2-(2,4-difluorophenyl)-5-[[1-(4-methoxyphenyl)pyrazol-3-yl]methylamino]pyridazin-3-one
SMILESCOc1ccc(-n2ccc(CNc3cnn(-c4ccc(F)cc4F)c(=O)c3Cl)n2)cc1
InChIInChI=1S/C21H16ClF2N5O2/c1-31-16-5-3-15(4-6-16)28-9-8-14(27-28)11-25-18-12-26-29(21(30)20(18)22)19-7-2-13(23)10-17(19)24/h2-10,12,25H,11H2,1H3
InChIKeyMEFJNBXWNJNYQW-UHFFFAOYSA-N
MW443.84 g/mol
LogP3.97
Rot. Bonds6

About 4-chloro-2-(2,4-difluorophenyl)-5-[[1-(4-methoxyphenyl)pyrazol-3-yl]methylamino]pyridazin-3-one

4-chloro-2-(2,4-difluorophenyl)-5-[[1-(4-methoxyphenyl)pyrazol-3-yl]methylamino]pyridazin-3-one (PubChem CID 133309695) has the molecular formula C21H16ClF2N5O2 and a molecular weight of 443.84 g/mol. Its IUPAC name is 4-chloro-2-(2,4-difluorophenyl)-5-[[1-(4-methoxyphenyl)pyrazol-3-yl]methylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-(2,4-difluorophenyl)-5-[[1-(4-methoxyphenyl)pyrazol-3-yl]methylamino]pyridazin-3-one
PubChem CID133309695
Molecular FormulaC21H16ClF2N5O2
Molecular Weight443.84 g/mol
Exact Mass443.10
IUPAC Name4-chloro-2-(2,4-difluorophenyl)-5-[[1-(4-methoxyphenyl)pyrazol-3-yl]methylamino]pyridazin-3-one
SMILESCOc1ccc(-n2ccc(CNc3cnn(-c4ccc(F)cc4F)c(=O)c3Cl)n2)cc1
InChIInChI=1S/C21H16ClF2N5O2/c1-31-16-5-3-15(4-6-16)28-9-8-14(27-28)11-25-18-12-26-29(21(30)20(18)22)19-7-2-13(23)10-17(19)24/h2-10,12,25H,11H2,1H3
InChIKeyMEFJNBXWNJNYQW-UHFFFAOYSA-N
XLogP3.97
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.84
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,4-difluorophenyl)-5-[[1-(4-methoxyphenyl)pyrazol-3-yl]methylamino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-(2,4-difluorophenyl)-5-[[1-(4-methoxyphenyl)pyrazol-3-yl]methylamino]pyridazin-3-one (CID 133309695) is 4-chloro-2-(2,4-difluorophenyl)-5-[[1-(4-methoxyphenyl)pyrazol-3-yl]methylamino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-(2,4-difluorophenyl)-5-[[1-(4-methoxyphenyl)pyrazol-3-yl]methylamino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-(2,4-difluorophenyl)-5-[[1-(4-methoxyphenyl)pyrazol-3-yl]methylamino]pyridazin-3-one is COc1ccc(-n2ccc(CNc3cnn(-c4ccc(F)cc4F)c(=O)c3Cl)n2)cc1.
What is the InChIKey of 4-chloro-2-(2,4-difluorophenyl)-5-[[1-(4-methoxyphenyl)pyrazol-3-yl]methylamino]pyridazin-3-one?
The InChIKey is MEFJNBXWNJNYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N5O2/c1-31-16-5-3-15(4-6-16)28-9-8-14(27-28)11-25-18-12-26-29(21(30)20(18)22)19-7-2-13(23)10-17(19)24/h2-10,12,25H,11H2,1H3.
What are the key properties of 4-chloro-2-(2,4-difluorophenyl)-5-[[1-(4-methoxyphenyl)pyrazol-3-yl]methylamino]pyridazin-3-one?
4-chloro-2-(2,4-difluorophenyl)-5-[[1-(4-methoxyphenyl)pyrazol-3-yl]methylamino]pyridazin-3-one has a molecular weight of 443.84 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,4-difluorophenyl)-5-[[1-(4-methoxyphenyl)pyrazol-3-yl]methylamino]pyridazin-3-one is sourced from PubChem (CID 133309695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).